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CHEMBRIDGE-ZINC04180332

 MMsINC code: MMs00764962
Type: Neutral
Formula: C16H15NO6
SMILES:   O1C2C=CC1C(C(O)=O)C2C(=O)NCc1cc2OCOc2cc1
InChI:   InChI=1/C16H15NO6/c18-15(13-10-3-4-11(23-10)14(13)16(19)20)17-6-8-1-2-9-12(5-8)22-7-21-9/h1-5,10-11,13-14H,6-7H2,(H,17,18)(H,19,20)/t10-,11+,13-,14+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.9901 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 317.297 g/mol  logS: -1.94105  SlogP: 0.9521  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0703541  Sterimol/B1: 2.42991  Sterimol/B2: 3.39967  Sterimol/B3: 3.67236
  Sterimol/B4: 6.15269  Sterimol/L: 15.6501 
 
 Surface and Volume Properties
  Accessible surface: 515.608  Positive charged surface: 333.443  Negative charged surface: 182.166  Volume: 276.75
  Hydrophobic surface: 298.387  Hydrophilic surface: 217.221
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00764963
CHEMBRIDGE-ZINC04180332